Prop-1-ene-1,3-sultone

Introduction

CAS No. :	21806-61-1	MDL No. :	MFCD12405143
Formula :	C3H4O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLLQVNFCMHPYGL-UHFFFAOYSA-N
M.W :	120.13	Pubchem ID :	10898703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.0
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	51.9 mg/ml ; 0.432 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	63.8 mg/ml ; 0.531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.14
Solubility :	167.0 mg/ml ; 1.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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